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(1R,2R)-2-(Phenylmethoxy)Cyclohexanamine
CAS: 216394-06-8 | C13H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
216394-06-8
Molecular Formula:
C13H19NO
Molecular Mass:
205.30 g/mol
Names and Synonyms:
(1R,2R)-2-(Phenylmethoxy)Cyclohexanamine
Cyclohexanamine, 2-(phenylmethoxy)-, (1R,2R)-
(1R,2R)-2-(Phenylmethoxy)cyclohexanamine
[(1R,2R)-2-(Benzyloxy)cyclohex-1-yl]amine
[(1R,2R)-2-(Benzyloxy)cyclohexyl]amine
Identifiers:
SMILES:
N[C@@H]1CCCC[C@H]1OCc1ccccc1
InChI:
InChI=1S/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.30 g/mol | CAS Common Chemistry |
| 205.30100000000002 g/mol | RDKit | |
| 205.146664228 g/mol | RDKit | |
| Canonical SMILES | O(CC=1C=CC=CC1)C2CCCCC2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTHNRYLIXJZHRZ-CHWSQXEVSA-N | CAS Common Chemistry |
| Name | (1R,2R)-2-(Phenylmethoxy)cyclohexanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.4731000000000005 | RDKit |
| Molar Refractivity | 61.46240000000004 | RDKit |
